3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid

C12H18N2O3 — CID 55065971

IUPAC3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid
SMILESCc1nn(CC2CCOCC2)c(C)c1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-8-11(12(15)16)9(2)14(13-8)7-10-3-5-17-6-4-10/h10H,3-7H2,1-2H3,(H,15,16)
InChIKeyZJKUHOBGOIBGPW-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.62
Rot. Bonds3

About 3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid

3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid (PubChem CID 55065971) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid
PubChem CID55065971
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid
SMILESCc1nn(CC2CCOCC2)c(C)c1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-8-11(12(15)16)9(2)14(13-8)7-10-3-5-17-6-4-10/h10H,3-7H2,1-2H3,(H,15,16)
InChIKeyZJKUHOBGOIBGPW-UHFFFAOYSA-N
XLogP1.62
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid
CID 62386249
1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754607
3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole-4-carboxylic acid
CID 103135255
3,5-dimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrazole-4-carboxylic acid
CID 79171673
1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one
CID 62728732
1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol
CID 55108887
1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61488739
1-[1-(cyclopentylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754233
(1-ethyl-3,5-dimethylpyrazol-4-yl)-[3-(oxan-4-ylmethyl)azetidin-1-yl]methanone
CID 154779370
4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazol-5-amine
CID 62387049
3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazole-4-carbaldehyde
CID 62726703
tert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate
CID 103112752

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid (CID 55065971) is 3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid is Cc1nn(CC2CCOCC2)c(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid?
The InChIKey is ZJKUHOBGOIBGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8-11(12(15)16)9(2)14(13-8)7-10-3-5-17-6-4-10/h10H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid?
3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 55065971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).